Brownian dynamics simulations of electrolyte mixtures: computation of transport coefficients and comparison with an analytical transport theory
Résumé
We present results of Brownian dynamics simulations of NaCl/KCl mixtures for a total molality of 0.5 mol kg−1, including hydrodynamic interactions. The electrical conductivity and the self-diffusion coefficients are compared to experimental data. We also compare these results to theoretical calculations of the conductivity, based on the solution of Fuoss-Onsager continuity equations using mean spherical approximation (MSA) equilibrium pair distribution functions. In particular, the influence of relaxation and electrophoretic effects will be both studied by simulation and analytical theory.